4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide

C29H29ClN4O4 — CID 67013596

IUPAC4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide
SMILESCOc1cccc(NC(=O)N2CCN(C(=O)c3cccc(Cl)c3)C(C(=O)NC3CCc4ccccc43)C2)c1
InChIInChI=1S/C29H29ClN4O4/c1-38-23-10-5-9-22(17-23)31-29(37)33-14-15-34(28(36)20-7-4-8-21(30)16-20)26(18-33)27(35)32-25-13-12-19-6-2-3-11-24(19)25/h2-11,16-17,25-26H,12-15,18H2,1H3,(H,31,37)(H,32,35)
InChIKeyUBWAJVJLAZEVLM-UHFFFAOYSA-N
MW533.03 g/mol
LogP4.51
Rot. Bonds5

About 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide

4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide (PubChem CID 67013596) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide
PubChem CID67013596
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide
SMILESCOc1cccc(NC(=O)N2CCN(C(=O)c3cccc(Cl)c3)C(C(=O)NC3CCc4ccccc43)C2)c1
InChIInChI=1S/C29H29ClN4O4/c1-38-23-10-5-9-22(17-23)31-29(37)33-14-15-34(28(36)20-7-4-8-21(30)16-20)26(18-33)27(35)32-25-13-12-19-6-2-3-11-24(19)25/h2-11,16-17,25-26H,12-15,18H2,1H3,(H,31,37)(H,32,35)
InChIKeyUBWAJVJLAZEVLM-UHFFFAOYSA-N
XLogP4.51
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2-chlorophenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768727
1-N-(3-methoxyphenyl)-3-N-(2-oxopiperidin-3-yl)-4-(pyrazine-2-carbonyl)piperazine-1,3-dicarboxamide
CID 78524400
N-(3-chlorophenyl)-3-(2-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 110293180
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(2S)-1-(3-fluorobenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 51606138
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86837478
N-(3-benzamidophenyl)-4-(3-methoxybenzoyl)piperazine-1-carboxamide
CID 55747739
1-[2-(2,3-dihydro-1H-inden-1-ylamino)quinolin-6-yl]-3-(3-methoxyphenyl)urea
CID 74953845
(2R)-1-(3-chlorobenzoyl)-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 24717437
4-(2,5-dichlorophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113603

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide?
The IUPAC name of 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide (CID 67013596) is 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide is COc1cccc(NC(=O)N2CCN(C(=O)c3cccc(Cl)c3)C(C(=O)NC3CCc4ccccc43)C2)c1.
What is the InChIKey of 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide?
The InChIKey is UBWAJVJLAZEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-38-23-10-5-9-22(17-23)31-29(37)33-14-15-34(28(36)20-7-4-8-21(30)16-20)26(18-33)27(35)32-25-13-12-19-6-2-3-11-24(19)25/h2-11,16-17,25-26H,12-15,18H2,1H3,(H,31,37)(H,32,35).
What are the key properties of 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide?
4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide has a molecular weight of 533.03 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-3-N-(2,3-dihydro-1H-inden-1-yl)-1-N-(3-methoxyphenyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 67013596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).